triflumizole_E_CONF67_water

Title:	triflumizole_E_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211351
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF67_water
Cl	-4.739079	1.683115	0.733751
F	0.137814	-0.708250	-1.960447
F	-0.831897	-2.476277	-1.219298
F	-1.893862	-1.129934	-2.509695
O	0.964779	1.606135	0.251728
N	2.686310	-1.544874	0.793934
N	0.476121	-1.062471	0.936613
N	4.724648	-2.390656	0.715818
C	1.628698	-0.636949	0.657412
C	2.043792	0.732634	0.178975
C	0.854611	2.528056	-0.816775
C	-0.710547	-0.350539	0.848059
C	1.881177	3.645341	-0.757440
C	-1.511171	-0.420050	-0.297436
C	-1.201821	0.323021	1.964989
C	-2.748838	0.211070	-0.331988
C	2.582610	-2.858710	1.204745
C	1.661176	4.653218	-1.875106
C	4.007394	-1.329761	0.511109
C	-1.029999	-1.180520	-1.492084
C	-2.430536	0.950812	1.934491
C	-3.196863	0.896601	0.780048
C	3.841680	-3.352682	1.149589
H	2.432310	0.627910	-0.843042
H	2.879120	1.078573	0.798787
H	-0.153502	2.941795	-0.744431
H	0.921708	2.005804	-1.779679
H	1.814992	4.144619	0.212589
H	2.891128	3.231690	-0.832923
H	-0.604150	0.360771	2.865394
H	-3.365681	0.171196	-1.218518
H	1.646502	-3.302772	1.491171
H	2.402804	5.450594	-1.835129
H	1.736726	4.184268	-2.857584
H	0.675973	5.117139	-1.805209
H	4.389711	-0.384975	0.161382
H	-2.785354	1.479895	2.808284
H	4.167711	-4.348991	1.400203

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.731813
F2	C20	1.343946
F3	C20	1.338896
F4	C20	1.335796
O5	C11	1.415547
O5	C10	1.390168
N6	C9	1.400539
N6	C17	1.380465
N6	C19	1.368037
N7	C12	1.386676
N7	C9	1.259943
N8	C23	1.375966
N8	C19	1.296864
C9	C10	1.508961
C10	H24	1.098377
C10	H25	1.096181
C11	C13	1.518448
C11	H27	1.097467
C11	H26	1.092111
C12	C14	1.399282
C12	C15	1.393760
C13	C18	1.520984
C13	H29	1.093986
C13	H28	1.092985
C14	C20	1.495669
C14	C16	1.389722
C15	C21	1.380142
C15	H30	1.081372
C16	C22	1.381051
C16	H31	1.080750
C17	C23	1.353628
C17	H32	1.074955
C18	H34	1.091277
C18	H35	1.091207
C18	H33	1.089687
C19	H36	1.077542
C21	C22	1.386699
C21	H37	1.081360
C23	H38	1.077838

Solvation input


CPCM Dielectric	-0.02814781Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1579.96503761	Eh
Nuclear Repulsion	2175.00550569	Eh
Electronic Energy	-3754.97054330	Eh
One Electron Energy	-6492.09675989	Eh
Two Electron Energy	2737.12621659	Eh
Potential Energy	-3154.88847610	Eh
Kinetic Energy	1574.92343849	Eh
Virial Ratio	2.00320117
Dispersion correction	-0.019252370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.80263	-26.40747	0.39516
y	23.02414	-21.13975	1.88439
z	2.31851	-2.12362	0.19488
μ [Debye]			4.91893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96503761	Eh
Final Single Point Energy	-1579.98428998
CPCM Dielectric	-0.02814781	Eh
Nuclear Repulsion	2175.00550569	Eh
Dispersion correction	-0.019252370	Eh

Report data

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